Abstract
Nowadays the electronic structure calculations allow the study of complex systems determining the hyperfine parameters measured at a probe atom, including the presence of crystalline defects. The hyperfine electric parameters have been measured by Mössbauer spectroscopy in silicon materials implanted with Mn57→Fe57 ions, observing four main contributions to the spectra. Nevertheless, some ambiguities still remain in the 57Fe Mössbauer spectra interpretation in this case, regarding the damage configurations and its evolution with annealing. In the present work several implantation environments are evaluated and the 57Fe hyperfine parameters are calculated. The observed correlation among the studied local environments and the experimental observations is presented, and a tentative microscopic description of the behavior and thermal evolution of the characteristic defects local environments of the probe atoms concerning the location of vacancies and interstitial Si in the neighborhood of 57Fe ions in substitutional and interstitial sites is proposed.
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